pretilachlor_CONF817_gas

Title:	pretilachlor_CONF817_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366478
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF817_gas
Cl	-1.949775	-2.681482	1.265513
O	3.118560	-0.206416	-1.247421
O	0.979906	-1.435211	2.316304
N	0.127165	-0.000758	0.798962
C	-0.975341	0.778882	0.339463
C	-1.668914	0.394920	-0.813460
C	-1.313490	1.946731	1.035619
C	1.463472	0.353540	0.330042
C	-1.263918	-0.783176	-1.655448
C	-0.567400	2.415407	2.259316
C	2.210088	-0.789394	-0.352307
C	-2.745897	1.174324	-1.224776
C	-2.390893	2.700578	0.584450
C	0.015992	-0.910893	1.803247
C	-3.111166	2.314538	-0.532234
C	-0.417402	-0.360277	-2.856145
C	-1.312270	2.136372	3.563375
C	3.921181	-1.141280	-1.917818
C	-1.388493	-1.294603	2.244527
C	4.717797	-0.435058	-2.996853
C	3.844155	0.215023	-4.060442
H	1.339003	1.160212	-0.391655
H	2.061771	0.747154	1.156450
H	-2.164314	-1.289743	-2.009614
H	-0.724765	-1.517883	-1.060567
H	0.426838	1.972412	2.309334
H	-0.409044	3.492833	2.170418
H	2.721908	-1.413960	0.387655
H	1.499605	-1.437649	-0.884934
H	-3.301659	0.879007	-2.106894
H	-2.662419	3.606053	1.114509
H	-3.951091	2.908087	-0.868591
H	-0.954336	0.346035	-3.490172
H	-0.157090	-1.224813	-3.467652
H	0.513842	0.117544	-2.550375
H	-1.426923	1.068356	3.746681
H	-2.309568	2.576380	3.553721
H	-0.771269	2.554076	4.412294
H	4.598063	-1.647697	-1.213809
H	3.298096	-1.926091	-2.376060
H	-2.127680	-0.505968	2.137718
H	-1.343597	-1.621976	3.280137
H	5.368200	0.312568	-2.535740
H	5.379084	-1.173119	-3.458297
H	3.211151	0.992012	-3.634780
H	3.192334	-0.518781	-4.538564
H	4.451062	0.672514	-4.841761

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.787999
O2	C18	1.402713
O2	C11	1.402289
O3	C14	1.211308
N4	C8	1.459839
N4	C14	1.359887
N4	C5	1.426358
C5	C6	1.399179
C5	C7	1.401017
C6	C9	1.503621
C6	C12	1.391598
C7	C13	1.390193
C7	C10	1.507893
C8	H22	1.089522
C8	H23	1.093546
C8	C11	1.526215
C9	H24	1.092134
C9	C16	1.528760
C9	H25	1.088285
C10	H27	1.092624
C10	C17	1.527502
C10	H26	1.089613
C11	H29	1.099414
C11	H28	1.095256
C12	H30	1.083612
C12	C15	1.383157
C13	H31	1.083778
C13	C15	1.383764
C14	C19	1.521361
C15	H32	1.082086
C16	H33	1.090488
C16	H35	1.090424
C16	H34	1.090470
C17	H38	1.089873
C17	H37	1.090093
C17	H36	1.089681
C18	C20	1.515804
C18	H39	1.100116
C18	H40	1.101884
C19	H42	1.087050
C19	H41	1.086163
C20	C21	1.522195
C20	H43	1.092975
C20	H44	1.093145
C21	H47	1.089997
C21	H45	1.088850
C21	H46	1.091760

Total SCF energy

	Value	Units
Total Energy	-1328.97187629	Eh
Nuclear Repulsion	1952.24096464	Eh
Electronic Energy	-3281.21284093	Eh
One Electron Energy	-5695.49420425	Eh
Two Electron Energy	2414.28136332	Eh
Potential Energy	-2653.27217575	Eh
Kinetic Energy	1324.30029946	Eh
Virial Ratio	2.00352758
Dispersion correction	-0.027036881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.29037	-17.80422	-0.51385
y	12.69015	-11.69051	0.99964
z	-16.40772	15.93260	-0.47513
μ [Debye]			3.10168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97187629	Eh
Final Single Point Energy	-1328.99891317
Nuclear Repulsion	1952.24096464	Eh
Dispersion correction	-0.027036881	Eh

Report data

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